Molecular dynamics studies of an m-6-8 fluid

H.J.M. Hanley and R.O. Watts

Physica A: Statistical Mechanics and its Applications, 1975, vol. 79, issue 4, 351-376

Abstract: The pressure, energy and self-diffusion coefficient have been calculated for an 11-6-8 fluid using the method of molecular dynamics. A comparison with data for argon, krypton and xenon is presented. It is shown that agreement between theory and experiment for the thermodynamic properties is generally within the estimated precision of the calculated and experimental values, provided three-body and quantum corrections are included in the calculation, except when the density approaches the triple-point density. Agreement between theoretical and experimental self-diffusion coefficients is satisfactory at all densities after allowance is made for the long-time behaviour of the velocity autocorrelation function. We demonstrate that three-body forces are important in the liquid and that our estimates of such forces are very close to those suggested by Barker, Fisher and Watts.

Date: 1975
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Persistent link: https://EconPapers.repec.org/RePEc:eee:phsmap:v:79:y:1975:i:4:p:351-376

DOI: 10.1016/0378-4371(75)90001-1

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